5-[3-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]cyclobutyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C47H43FN8O6 — CID 166550219

IUPAC5-[3-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]cyclobutyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESC#Cc1cccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@@H]5CCCN5C5CC(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)nc4c3F)c12
InChIInChI=1S/C47H43FN8O6/c1-2-24-5-3-6-26-17-32(57)19-35(39(24)26)41-40(48)42-36(20-49-41)43(54-21-28-9-10-29(22-54)50-28)53-47(52-42)62-23-30-7-4-14-55(30)31-15-27(16-31)25-8-11-33-34(18-25)46(61)56(45(33)60)37-12-13-38(58)51-44(37)59/h1,3,5-6,8,11,17-20,27-31,37,50,57H,4,7,9-10,12-16,21-23H2,(H,51,58,59)/t27?,28-,29+,30-,31?,37?/m0/s1
InChIKeyPDZJZBYMHNUNJP-BIMGZQKFSA-N
MW834.91 g/mol
LogP4.80
Rot. Bonds8

About 5-[3-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]cyclobutyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[3-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]cyclobutyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166550219) has the molecular formula C47H43FN8O6 and a molecular weight of 834.91 g/mol. Its IUPAC name is 5-[3-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]cyclobutyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[3-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]cyclobutyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID166550219
Molecular FormulaC47H43FN8O6
Molecular Weight834.91 g/mol
Exact Mass834.33
IUPAC Name5-[3-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]cyclobutyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESC#Cc1cccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@@H]5CCCN5C5CC(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)nc4c3F)c12
InChIInChI=1S/C47H43FN8O6/c1-2-24-5-3-6-26-17-32(57)19-35(39(24)26)41-40(48)42-36(20-49-41)43(54-21-28-9-10-29(22-54)50-28)53-47(52-42)62-23-30-7-4-14-55(30)31-15-27(16-31)25-8-11-33-34(18-25)46(61)56(45(33)60)37-12-13-38(58)51-44(37)59/h1,3,5-6,8,11,17-20,27-31,37,50,57H,4,7,9-10,12-16,21-23H2,(H,51,58,59)/t27?,28-,29+,30-,31?,37?/m0/s1
InChIKeyPDZJZBYMHNUNJP-BIMGZQKFSA-N
XLogP4.80
TPSA170.19 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.91
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[3-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]cyclobutyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]cyclobutyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[3-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]cyclobutyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 166550219) is 5-[3-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]cyclobutyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[3-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]cyclobutyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[3-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]cyclobutyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is C#Cc1cccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@@H]5CCCN5C5CC(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)nc4c3F)c12.
What is the InChIKey of 5-[3-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]cyclobutyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is PDZJZBYMHNUNJP-BIMGZQKFSA-N. The full InChI is InChI=1S/C47H43FN8O6/c1-2-24-5-3-6-26-17-32(57)19-35(39(24)26)41-40(48)42-36(20-49-41)43(54-21-28-9-10-29(22-54)50-28)53-47(52-42)62-23-30-7-4-14-55(30)31-15-27(16-31)25-8-11-33-34(18-25)46(61)56(45(33)60)37-12-13-38(58)51-44(37)59/h1,3,5-6,8,11,17-20,27-31,37,50,57H,4,7,9-10,12-16,21-23H2,(H,51,58,59)/t27?,28-,29+,30-,31?,37?/m0/s1.
What are the key properties of 5-[3-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]cyclobutyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[3-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]cyclobutyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 834.91 g/mol, XLogP of 4.80, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]cyclobutyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166550219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).